C11H24NO6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)X4GE
FormulaC11H24NO6
IUPAC InChI Key
WDZXPAILZOBDKJ-KAMPLNKDSA-N
IUPAC InChI
InChI=1S/C11H24NO6/c1-12(2,3)4-5-17-11-10(16)9(15)8(14)7(6-13)18-11/h7-11,13-16H,4-6H2,1-3H3/t7-,8-,9+,10-,11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](OCC[N+](C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
Number of atoms42
Net Charge1
Forcefieldmultiple
Molecule ID1249925
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:57:32 (hh:mm:ss)

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